掺锶羟基磷灰石纳米颗粒的合成、表征及模拟研究  

Strontium Doped Hydroxyapatite Nanoparticles:Synthesis,Characterization and Simulation

作　　者：周子航 王群[2] 葛翔 李朝阳[1] ZHOU Zihang;WANG Qun;GE Xiang;LI Zhaoyang(School of Materials Science and Engineering,Tianjin University,Tianjin 300350,China;College of Life Science and Biotechnology,MianYang Teachers’College,Mianyang 621006,China;Key Laboratory of Mechanism Theory and Equipment Design of Ministry of Education,School of Mechanical Engineering,Tianjin University,Tianjin 300354,China)

机构地区：[1]天津大学材料科学与工程学院,天津300350 [2]绵阳师范学院生命科学与技术学院,绵阳621000 [3]天津大学机械工程学院,机构理论与装备设计教育部重点实验室,天津300354

出　　处：《无机材料学报》2020年第11期1283-1289,I0004,共8页Journal of Inorganic Materials

基　　金：National Natural Science Foundation of China(51871163);Natural Science Foundation of Tianjin(18JCYBJC19500);Scientific Research Startup Program of Mianyang Teachers’College(QD2019A20)。

摘　　要：锶(Sr)掺杂羟基磷灰石(HA)在生物材料中得到广泛应用。在此研究中,使用水热合成的方法制备HA和Sr掺杂HA的纳米颗粒。通过实验和计算机模拟的方法研究Sr掺杂对HA化学成分、结晶度、晶格参数、形貌和形成能的影响。实验结果表明,Sr掺杂后的HA纳米颗粒晶格参数和晶体尺寸增大。随着Sr离子浓度的增加,Sr掺杂HA的纳米颗粒的结晶度没有显著变化。模拟结果验证了实验得到的Sr掺杂HA纳米颗粒晶格参数的准确性,且进一步表明Sr离子掺杂后纳米颗粒的形成能较低,结构更稳定。当Sr掺杂浓度为10%时,Sr掺杂的优先位点是Ca(1);Sr掺杂浓度为50%时,Sr混合掺杂到Ca(1)和Ca(2)位点为更优先的掺杂模式。Strontium(Sr)doped hydroxyapatite(HA)has been widely used in diverse biological applications.In this work,hydrothermal synthesis method was used to prepare HA and Sr doped HA nanoparticles.A series of experimental methods and the simulation method based on density functional theory(DFT)were used to investigate the effect of Sr doping on chemical composition,crystallinity,lattice parameters,morphology,and formation energies of HA.The experimental results indicated that the lattice parameters and crystal size of Sr doped HA nanoparticles increased.The crystallinity of Sr doped HA nanoparticles did not change significantly with the increasing concentration of Sr ions.The lattice parameters obtained by the simulation method were in good agreement with the experimental results.The formation energies indicated that Sr ion doping endowed the structure more stable,which also illustrated that the Ca(1)site was the preferential site for Sr doping at 10at%and mixed doping was a more preferred doping mode at 50at%.

关 键 词：羟基磷灰石 锶掺杂 晶格参数 密度泛函理论 形成能 

分 类 号：TQ174[化学工程—陶瓷工业]